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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
SF2 SF2 '5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHEN' non-polymer 46 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SF2
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
SF2 CLAD CL CL 0.000 0.000 0.000 0.000
SF2 CAU C CR6 0.000 -1.653 -0.331 -0.416
SF2 CAM C CR16 0.000 -2.143 -1.628 -0.314
SF2 HAM H H 0.000 -1.490 -2.423 0.025
SF2 CAN C CR16 0.000 -3.451 -1.912 -0.638
SF2 HAN H H 0.000 -3.823 -2.925 -0.555
SF2 CAP C CR16 0.000 -2.462 0.685 -0.841
SF2 HAP H H 0.000 -2.073 1.692 -0.919
SF2 CBA C CR56 0.000 -3.793 0.419 -1.176
SF2 CAY C CR5 0.000 -4.899 1.256 -1.649
SF2 SAS S S2 0.000 -4.851 2.990 -1.957
SF2 CAX C CR6 0.000 -5.309 3.596 -0.367
SF2 CAL C CR16 0.000 -5.401 4.965 -0.143
SF2 HAL H H 0.000 -5.187 5.661 -0.944
SF2 CAG C CR16 0.000 -5.767 5.435 1.102
SF2 HAG H H 0.000 -5.849 6.501 1.274
SF2 CAE C CR16 0.000 -6.029 4.547 2.130
SF2 HAE H H 0.000 -6.310 4.919 3.107
SF2 CAF C CR16 0.000 -5.932 3.185 1.912
SF2 HAF H H 0.000 -6.138 2.492 2.719
SF2 CAK C CR16 0.000 -5.573 2.707 0.667
SF2 HAK H H 0.000 -5.498 1.640 0.497
SF2 CAZ C CR5 0.000 -5.988 0.419 -1.805
SF2 CAT C C 0.000 -7.275 0.816 -2.242
SF2 OAC O OC -0.500 -7.496 2.013 -2.527
SF2 OAB O OC -0.500 -8.189 -0.032 -2.345
SF2 CBB C CR56 0.000 -4.294 -0.892 -1.075
SF2 NBC N NR5 0.000 -5.615 -0.874 -1.460
SF2 CAQ C CH2 0.000 -6.498 -2.041 -1.495
SF2 HAQ1 H H 0.000 -5.908 -2.937 -1.702
SF2 HAQ2 H H 0.000 -7.244 -1.909 -2.281
SF2 CAV C CR6 0.000 -7.189 -2.190 -0.164
SF2 CAO C CR16 0.000 -8.403 -1.568 0.057
SF2 HAO H H 0.000 -8.858 -0.974 -0.726
SF2 CAI C CR16 0.000 -6.608 -2.948 0.836
SF2 HAI H H 0.000 -5.659 -3.439 0.660
SF2 CAH C CR16 0.000 -7.236 -3.081 2.060
SF2 HAH H H 0.000 -6.776 -3.672 2.843
SF2 CAJ C CR16 0.000 -8.450 -2.461 2.286
SF2 HAJ H H 0.000 -8.942 -2.565 3.246
SF2 CAW C CR6 0.000 -9.038 -1.705 1.283
SF2 OAR O O2 0.000 -10.232 -1.094 1.502
SF2 CAA C CH3 0.000 -10.825 -1.273 2.789
SF2 HAA3 H H 0.000 -10.998 -2.305 2.958
SF2 HAA2 H H 0.000 -10.173 -0.898 3.534
SF2 HAA1 H H 0.000 -11.746 -0.751 2.830
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
SF2 CLAD n/a CAU START
SF2 CAU CLAD CAP .
SF2 CAM CAU CAN .
SF2 HAM CAM . .
SF2 CAN CAM HAN .
SF2 HAN CAN . .
SF2 CAP CAU CBA .
SF2 HAP CAP . .
SF2 CBA CAP CBB .
SF2 CAY CBA CAZ .
SF2 SAS CAY CAX .
SF2 CAX SAS CAL .
SF2 CAL CAX CAG .
SF2 HAL CAL . .
SF2 CAG CAL CAE .
SF2 HAG CAG . .
SF2 CAE CAG CAF .
SF2 HAE CAE . .
SF2 CAF CAE CAK .
SF2 HAF CAF . .
SF2 CAK CAF HAK .
SF2 HAK CAK . .
SF2 CAZ CAY CAT .
SF2 CAT CAZ OAB .
SF2 OAC CAT . .
SF2 OAB CAT . .
SF2 CBB CBA NBC .
SF2 NBC CBB CAQ .
SF2 CAQ NBC CAV .
SF2 HAQ1 CAQ . .
SF2 HAQ2 CAQ . .
SF2 CAV CAQ CAI .
SF2 CAO CAV HAO .
SF2 HAO CAO . .
SF2 CAI CAV CAH .
SF2 HAI CAI . .
SF2 CAH CAI CAJ .
SF2 HAH CAH . .
SF2 CAJ CAH CAW .
SF2 HAJ CAJ . .
SF2 CAW CAJ OAR .
SF2 OAR CAW CAA .
SF2 CAA OAR HAA1 .
SF2 HAA3 CAA . .
SF2 HAA2 CAA . .
SF2 HAA1 CAA . END
SF2 CAW CAO . ADD
SF2 NBC CAZ . ADD
SF2 CBB CAN . ADD
SF2 CAX CAK . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
SF2 CAA OAR single 1.426 0.020
SF2 HAA1 CAA single 1.059 0.020
SF2 HAA2 CAA single 1.059 0.020
SF2 HAA3 CAA single 1.059 0.020
SF2 OAR CAW single 1.370 0.020
SF2 CAW CAJ single 1.390 0.020
SF2 CAW CAO double 1.390 0.020
SF2 CAO CAV single 1.390 0.020
SF2 HAO CAO single 1.083 0.020
SF2 CAJ CAH double 1.390 0.020
SF2 HAJ CAJ single 1.083 0.020
SF2 CAH CAI single 1.390 0.020
SF2 HAH CAH single 1.083 0.020
SF2 CAI CAV double 1.390 0.020
SF2 HAI CAI single 1.083 0.020
SF2 CAV CAQ single 1.511 0.020
SF2 CAQ NBC single 1.462 0.020
SF2 HAQ1 CAQ single 1.092 0.020
SF2 HAQ2 CAQ single 1.092 0.020
SF2 NBC CBB single 1.337 0.020
SF2 NBC CAZ single 1.337 0.020
SF2 CAZ CAY double 1.490 0.020
SF2 CAT CAZ single 1.490 0.020
SF2 OAC CAT deloc 1.250 0.020
SF2 OAB CAT deloc 1.250 0.020
SF2 CBB CAN single 1.390 0.020
SF2 CBB CBA double 1.490 0.020
SF2 CAN CAM double 1.390 0.020
SF2 HAN CAN single 1.083 0.020
SF2 CAM CAU single 1.390 0.020
SF2 HAM CAM single 1.083 0.020
SF2 CAU CLAD single 1.795 0.020
SF2 CAP CAU double 1.390 0.020
SF2 CBA CAP single 1.390 0.020
SF2 HAP CAP single 1.083 0.020
SF2 CAY CBA single 1.490 0.020
SF2 SAS CAY single 1.745 0.020
SF2 CAX SAS single 1.695 0.020
SF2 CAL CAX double 1.390 0.020
SF2 CAX CAK single 1.390 0.020
SF2 CAK CAF double 1.390 0.020
SF2 HAK CAK single 1.083 0.020
SF2 CAF CAE single 1.390 0.020
SF2 HAF CAF single 1.083 0.020
SF2 CAE CAG double 1.390 0.020
SF2 HAE CAE single 1.083 0.020
SF2 CAG CAL single 1.390 0.020
SF2 HAG CAG single 1.083 0.020
SF2 HAL CAL single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
SF2 CLAD CAU CAM 120.000 3.000
SF2 CLAD CAU CAP 120.000 3.000
SF2 CAM CAU CAP 120.000 3.000
SF2 CAU CAM HAM 120.000 3.000
SF2 CAU CAM CAN 120.000 3.000
SF2 HAM CAM CAN 120.000 3.000
SF2 CAM CAN HAN 120.000 3.000
SF2 CAM CAN CBB 120.000 3.000
SF2 HAN CAN CBB 120.000 3.000
SF2 CAU CAP HAP 120.000 3.000
SF2 CAU CAP CBA 120.000 3.000
SF2 HAP CAP CBA 120.000 3.000
SF2 CAP CBA CAY 126.000 3.000
SF2 CAP CBA CBB 120.000 3.000
SF2 CAY CBA CBB 108.000 3.000
SF2 CBA CAY SAS 108.000 3.000
SF2 CBA CAY CAZ 108.000 3.000
SF2 SAS CAY CAZ 108.000 3.000
SF2 CAY SAS CAX 100.015 3.000
SF2 SAS CAX CAL 120.000 3.000
SF2 SAS CAX CAK 120.000 3.000
SF2 CAL CAX CAK 120.000 3.000
SF2 CAX CAL HAL 120.000 3.000
SF2 CAX CAL CAG 120.000 3.000
SF2 HAL CAL CAG 120.000 3.000
SF2 CAL CAG HAG 120.000 3.000
SF2 CAL CAG CAE 120.000 3.000
SF2 HAG CAG CAE 120.000 3.000
SF2 CAG CAE HAE 120.000 3.000
SF2 CAG CAE CAF 120.000 3.000
SF2 HAE CAE CAF 120.000 3.000
SF2 CAE CAF HAF 120.000 3.000
SF2 CAE CAF CAK 120.000 3.000
SF2 HAF CAF CAK 120.000 3.000
SF2 CAF CAK HAK 120.000 3.000
SF2 CAF CAK CAX 120.000 3.000
SF2 HAK CAK CAX 120.000 3.000
SF2 CAY CAZ CAT 117.000 3.000
SF2 CAY CAZ NBC 108.000 3.000
SF2 CAT CAZ NBC 126.000 3.000
SF2 CAZ CAT OAC 120.000 3.000
SF2 CAZ CAT OAB 120.000 3.000
SF2 OAC CAT OAB 123.000 3.000
SF2 CBA CBB NBC 108.000 3.000
SF2 CBA CBB CAN 120.000 3.000
SF2 NBC CBB CAN 132.000 3.000
SF2 CBB NBC CAQ 126.000 3.000
SF2 CBB NBC CAZ 108.000 3.000
SF2 CAQ NBC CAZ 126.000 3.000
SF2 NBC CAQ HAQ1 109.500 3.000
SF2 NBC CAQ HAQ2 109.500 3.000
SF2 NBC CAQ CAV 109.500 3.000
SF2 HAQ1 CAQ HAQ2 107.900 3.000
SF2 HAQ1 CAQ CAV 109.470 3.000
SF2 HAQ2 CAQ CAV 109.470 3.000
SF2 CAQ CAV CAO 120.000 3.000
SF2 CAQ CAV CAI 120.000 3.000
SF2 CAO CAV CAI 120.000 3.000
SF2 CAV CAO HAO 120.000 3.000
SF2 CAV CAO CAW 120.000 3.000
SF2 HAO CAO CAW 120.000 3.000
SF2 CAV CAI HAI 120.000 3.000
SF2 CAV CAI CAH 120.000 3.000
SF2 HAI CAI CAH 120.000 3.000
SF2 CAI CAH HAH 120.000 3.000
SF2 CAI CAH CAJ 120.000 3.000
SF2 HAH CAH CAJ 120.000 3.000
SF2 CAH CAJ HAJ 120.000 3.000
SF2 CAH CAJ CAW 120.000 3.000
SF2 HAJ CAJ CAW 120.000 3.000
SF2 CAJ CAW OAR 120.000 3.000
SF2 CAJ CAW CAO 120.000 3.000
SF2 OAR CAW CAO 120.000 3.000
SF2 CAW OAR CAA 120.000 3.000
SF2 OAR CAA HAA3 109.470 3.000
SF2 OAR CAA HAA2 109.470 3.000
SF2 OAR CAA HAA1 109.470 3.000
SF2 HAA3 CAA HAA2 109.470 3.000
SF2 HAA3 CAA HAA1 109.470 3.000
SF2 HAA2 CAA HAA1 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
SF2 CONST_1 CLAD CAU CAM CAN 180.000 0.000 0
SF2 CONST_2 CAU CAM CAN CBB 0.000 0.000 0
SF2 CONST_3 CLAD CAU CAP CBA 180.000 0.000 0
SF2 CONST_4 CAU CAP CBA CBB 0.000 0.000 0
SF2 CONST_5 CAP CBA CAY CAZ 180.000 0.000 0
SF2 var_1 CBA CAY SAS CAX -89.823 20.000 1
SF2 var_2 CAY SAS CAX CAL -179.987 20.000 1
SF2 CONST_6 SAS CAX CAK CAF 180.000 0.000 0
SF2 CONST_7 SAS CAX CAL CAG 180.000 0.000 0
SF2 CONST_8 CAX CAL CAG CAE 0.000 0.000 0
SF2 CONST_9 CAL CAG CAE CAF 0.000 0.000 0
SF2 CONST_10 CAG CAE CAF CAK 0.000 0.000 0
SF2 CONST_11 CAE CAF CAK CAX 0.000 0.000 0
SF2 CONST_12 CBA CAY CAZ CAT 180.000 0.000 0
SF2 var_3 CAY CAZ CAT OAB -179.926 20.000 1
SF2 CONST_13 CAP CBA CBB NBC 180.000 0.000 0
SF2 CONST_14 CBA CBB CAN CAM 0.000 0.000 0
SF2 CONST_15 CBA CBB NBC CAQ 180.000 0.000 0
SF2 CONST_16 CBB NBC CAZ CAY 0.000 0.000 0
SF2 var_4 CBB NBC CAQ CAV 89.973 20.000 1
SF2 var_5 NBC CAQ CAV CAI -89.976 20.000 2
SF2 CONST_17 CAQ CAV CAO CAW 180.000 0.000 0
SF2 CONST_18 CAQ CAV CAI CAH 180.000 0.000 0
SF2 CONST_19 CAV CAI CAH CAJ 0.000 0.000 0
SF2 CONST_20 CAI CAH CAJ CAW 0.000 0.000 0
SF2 CONST_21 CAH CAJ CAW OAR 180.000 0.000 0
SF2 CONST_22 CAJ CAW CAO CAV 0.000 0.000 0
SF2 var_6 CAJ CAW OAR CAA 0.005 20.000 1
SF2 var_7 CAW OAR CAA HAA1 -180.000 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
SF2 plan-1 CAW 0.020
SF2 plan-1 OAR 0.020
SF2 plan-1 CAO 0.020
SF2 plan-1 CAJ 0.020
SF2 plan-1 CAH 0.020
SF2 plan-1 CAI 0.020
SF2 plan-1 CAV 0.020
SF2 plan-1 HAO 0.020
SF2 plan-1 HAJ 0.020
SF2 plan-1 HAH 0.020
SF2 plan-1 HAI 0.020
SF2 plan-1 CAQ 0.020
SF2 plan-2 NBC 0.020
SF2 plan-2 CAQ 0.020
SF2 plan-2 CAZ 0.020
SF2 plan-2 CBB 0.020
SF2 plan-2 CAY 0.020
SF2 plan-2 CAT 0.020
SF2 plan-2 CAN 0.020
SF2 plan-2 CBA 0.020
SF2 plan-2 CAM 0.020
SF2 plan-2 CAU 0.020
SF2 plan-2 CAP 0.020
SF2 plan-2 HAN 0.020
SF2 plan-2 HAM 0.020
SF2 plan-2 CLAD 0.020
SF2 plan-2 HAP 0.020
SF2 plan-2 SAS 0.020
SF2 plan-3 CAT 0.020
SF2 plan-3 CAZ 0.020
SF2 plan-3 OAB 0.020
SF2 plan-3 OAC 0.020
SF2 plan-4 CAX 0.020
SF2 plan-4 SAS 0.020
SF2 plan-4 CAK 0.020
SF2 plan-4 CAL 0.020
SF2 plan-4 CAF 0.020
SF2 plan-4 CAE 0.020
SF2 plan-4 CAG 0.020
SF2 plan-4 HAK 0.020
SF2 plan-4 HAF 0.020
SF2 plan-4 HAE 0.020
SF2 plan-4 HAG 0.020
SF2 plan-4 HAL 0.020
# ------------------------------------------------------
|
